GENERAL INFO

Title: 000278496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -941.521331041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6077 0.1180 0.7021 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7634 -128.2880 -128.8685 -0.6038 -7.3223 -0.7144

JOB |

Energies

Energy Value Units
SCF Done: -941.521262005 Eh
Zero-point correction 0.360095 Eh
Thermal correction to Energy 0.380316 Eh
Thermal correction to Enthalpy 0.381261 Eh
Thermal correction to Gibbs Free Energy 0.310763 Eh
Sum of electronic and zero-point Energies -941.161167 Eh
Sum of electronic and thermal Energies -941.140946 Eh
Sum of electronic and thermal Enthalpies -941.140001 Eh
Sum of electronic and thermal Free Energies -941.210499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4292 -0.1870 1.3151 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5984 -128.1456 -131.0091 -0.7681 -5.6152 -0.2946

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